N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C27H29BrN2O5 — CID 126324272

IUPACN-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCCCOc1c(Br)cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C27H29BrN2O5/c1-4-13-34-26-22(28)14-20(15-25(26)33-5-2)17-29-30-27(31)21-11-12-23(24(16-21)32-3)35-18-19-9-7-6-8-10-19/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,30,31)/b29-17+
InChIKeyUUMCERLIXGZCHB-STBIYBPSSA-N
MW541.44 g/mol
LogP5.99
Rot. Bonds12

About N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126324272) has the molecular formula C27H29BrN2O5 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126324272
Molecular FormulaC27H29BrN2O5
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCCCOc1c(Br)cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C27H29BrN2O5/c1-4-13-34-26-22(28)14-20(15-25(26)33-5-2)17-29-30-27(31)21-11-12-23(24(16-21)32-3)35-18-19-9-7-6-8-10-19/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,30,31)/b29-17+
InChIKeyUUMCERLIXGZCHB-STBIYBPSSA-N
XLogP5.99
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(E)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331175
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320789
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126329877
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 137160405
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126324272) is N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is CCCOc1c(Br)cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is UUMCERLIXGZCHB-STBIYBPSSA-N. The full InChI is InChI=1S/C27H29BrN2O5/c1-4-13-34-26-22(28)14-20(15-25(26)33-5-2)17-29-30-27(31)21-11-12-23(24(16-21)32-3)35-18-19-9-7-6-8-10-19/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,30,31)/b29-17+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 541.44 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126324272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).